5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione

C40H25N3O6 — CID 123289566

About 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione

5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione (PubChem CID 123289566) has the molecular formula C40H25N3O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione
• PubChem CID: 123289566
• Molecular Formula: C40H25N3O6
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.17
• IUPAC Name: 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione
• SMILES: [H]/N=C1\c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)cc2C(=O)N1c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C40H25N3O6/c41-37-33-21-19-31(23-35(33)39(45)42(37)25-11-15-29(16-12-25)47-27-7-3-1-4-8-27)49-32-20-22-34-36(24-32)40(46)43(38(34)44)26-13-17-30(18-14-26)48-28-9-5-2-6-10-28/h1-24,41H/b41-37+
• InChIKey: YSIZFVCXFRHXMJ-SWNXMFJWSA-N
• XLogP: 8.85
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione (CID 123289566) is 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione?

The canonical SMILES for 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione is [H]/N=C1\c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccccc5)cc3)C4=O)cc2C(=O)N1c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione?

The InChIKey is YSIZFVCXFRHXMJ-SWNXMFJWSA-N. The full InChI is InChI=1S/C40H25N3O6/c41-37-33-21-19-31(23-35(33)39(45)42(37)25-11-15-29(16-12-25)47-27-7-3-1-4-8-27)49-32-20-22-34-36(24-32)40(46)43(38(34)44)26-13-17-30(18-14-26)48-28-9-5-2-6-10-28/h1-24,41H/b41-37+.

What are the key properties of 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione?

5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione has a molecular weight of 643.66 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-imino-3-oxo-2-(4-phenoxyphenyl)isoindol-5-yl]oxy-2-(4-phenoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 123289566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).